SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O3

InChI:

InChI=1S/C19H21N3O3/c1-5-6-22-16(15(11(2)3)18(24)21-19(22)25)17(23)14-8-12(4)7-13(9-14)10-20/h7-9,11H,5-6H2,1-4H3,(H,21,24,25)

InChIKey:

ZXONPSZUOLSXSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C
CACTVS 3.352	CCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C

Name:

3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile

ChEMBL:

ZINC:

ZINC000049036965

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).